LiNi3As
Alexandria ALEXAlex-ID: agm005887005 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_4959_spg2
LiNiAs Ni
2023-07-04 15:42:22.220169
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005887005).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005887005
data_agm005887005
_cell_length_a 4.48753
_cell_length_b 4.90718
_cell_length_c 6.99587
_cell_angle_alpha 111.06715
_cell_angle_beta 87.80859
_cell_angle_gamma 58.71110
_cell_volume 117.86318
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li1 Li 0.72206 0.04890 0.58940 1.00000
Li2 Li 0.27794 0.95110 0.41060 1.00000
Ni1 Ni 0.67881 0.59091 0.62140 1.00000
Ni2 Ni 0.08115 0.23849 0.83421 1.00000
Ni3 Ni 0.41279 0.79894 0.01013 1.00000
Ni4 Ni 0.32119 0.40909 0.37860 1.00000
Ni5 Ni 0.58721 0.20106 0.98987 1.00000
Ni6 Ni 0.91885 0.76151 0.16579 1.00000
As1 As 0.87075 0.35327 0.24380 1.00000
As2 As 0.12925 0.64673 0.75620 1.00000
Get direct link